N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N8O4 — CID 155839805

IUPACN-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N8O2.C2HF3O2/c1-23-13(4-5-20-23)17(26)18-6-11-9-27-14-8-24(7-12(11)14)16-3-2-15-21-19-10-25(15)22-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9H2,1H3,(H,18,26);(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyMLEUHKWNWUVUPA-UHQOWUJDSA-N
MW482.42 g/mol
LogP0.37
Rot. Bonds4

About N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155839805) has the molecular formula C19H21F3N8O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155839805
Molecular FormulaC19H21F3N8O4
Molecular Weight482.42 g/mol
Exact Mass482.16
IUPAC NameN-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N8O2.C2HF3O2/c1-23-13(4-5-20-23)17(26)18-6-11-9-27-14-8-24(7-12(11)14)16-3-2-15-21-19-10-25(15)22-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9H2,1H3,(H,18,26);(H,6,7)/t11-,12+,14+;/m0./s1
InChIKeyMLEUHKWNWUVUPA-UHQOWUJDSA-N
XLogP0.37
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155839805) is N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MLEUHKWNWUVUPA-UHQOWUJDSA-N. The full InChI is InChI=1S/C17H20N8O2.C2HF3O2/c1-23-13(4-5-20-23)17(26)18-6-11-9-27-14-8-24(7-12(11)14)16-3-2-15-21-19-10-25(15)22-16;3-2(4,5)1(6)7/h2-5,10-12,14H,6-9H2,1H3,(H,18,26);(H,6,7)/t11-,12+,14+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 482.42 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).